10473100 -OEChem-04252401333D 59 59 0 1 0 0 0 0 0999 V2000 -3.3412 0.9717 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 2.5702 1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 -0.8190 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 0.2062 3.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 2.0466 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8968 0.7725 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7761 2.2794 0.2878 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2164 -0.2665 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.6079 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 3.4212 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -2.6148 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 3.2964 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -2.5367 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -3.0689 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 2.0006 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -2.9692 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.5369 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 2.1534 -2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 -3.4789 -2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 1.8378 -1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 1.2925 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -0.2378 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -0.8280 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -0.4143 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -0.4697 2.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 2.9405 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 0.8053 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 1.3604 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -0.4065 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 0.0821 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 -1.7535 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 4.4033 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 2.6254 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -3.5513 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 4.1928 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -1.5176 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -3.1282 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -2.5152 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -4.1170 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.6033 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 1.2683 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.9199 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 -3.5157 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -4.5780 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 -2.9743 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 2.5175 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -3.8595 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -2.4523 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -4.0885 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 1.9565 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 1.7385 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 1.6034 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -0.5591 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 -0.6464 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.9229 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -0.5149 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -0.9152 3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 0.6184 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.8666 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 10473100 > 1.4 > 1 71 103 129 107 17 118 42 133 30 130 61 13 121 101 73 112 114 20 54 40 80 106 46 6 147 65 34 135 116 77 49 131 69 16 98 39 32 146 142 122 67 3 138 88 9 94 99 79 144 128 140 113 105 117 50 33 35 95 43 14 31 45 132 53 51 91 75 123 37 74 72 111 62 108 104 64 84 25 87 44 143 56 100 145 28 82 93 119 78 15 90 66 19 76 52 10 89 48 27 68 18 127 92 109 57 70 7 12 97 4 36 22 63 139 141 47 86 55 81 83 85 120 110 8 137 60 58 59 126 125 26 38 96 41 136 21 29 2 115 24 5 134 11 102 23 124 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 4 -0.57 46 0.15 5 -0.05 50 0.15 6 -0.05 7 0.51 8 0.23 9 -0.29 > 15.6 > 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe > 25 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 009FCE8C00000001 > 20.9706 > 35.522 > 12156800 1 11159772336076439837 12422481 6 18196632031423748562 12596599 1 18189628150221485040 13122387 1 18266475225505013503 15297060 5 18200891620429838384 15403338 16 17458334235341141571 19026451 147 17616512391368022491 19319366 153 17391639169685413806 20764821 26 18266197074907051079 35225 105 17700095942529536260 3524813 1 17767403479016935055 4283 87 18041563649380368316 445580 8 18337679723195274667 463206 1 17897735485626883297 474144 1 17970904690072651686 6287921 2 17982181015292214605 > 491.01 7.76 5.29 2.55 0.95 1.15 1.57 0.82 1.54 1.38 -3.28 -2.78 0.4 -0.72 > 942.893 > 298.9 > 2 5 10 $$$$